Compound Detail
CHEMBL280226
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Basic Information
| ChEMBL ID | CHEMBL280226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUXWELWUSVXSOL-UVTDQMKNSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
363.6
MW (Da)
5.32
ALogP
4
HBA
1
HBD
49.7
PSA (Ų)
0.69
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclooxygenase CHEMBL2095157 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
| Prostaglandin G/H synthase 1 CHEMBL2949 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclooxygenase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of prostaglandin G/H synthase in intact rat basophilic leukemia cells... | 8295221 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 650.0 | nM | 6.19 | Inhibition of 5-lipoxygenase in intact rat basophilic leukemia cells stimulated ... | 8295221 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1600.0 | nM | 5.8 | IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ... | 10197959 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1800.0 | nM | 5.75 | IC50 against recombinant human Prostaglandin G/H synthase 2 | 10197959 |
| Prostaglandin G/H synthase 1 | IC50 | = | 14400.0 | nM | 4.84 | IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma | 10197959 |
| Prostaglandin G/H synthase 1 | IC50 | = | 63000.0 | nM | 4.2 | IC50 against ovine Prostaglandin G/H synthase 1 | 10197959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8295221 | 10.1021/jm00028a017 | Rattus norvegicus | 3 |
| 10197959 | 10.1021/jm9805081 | Prostaglandin G/H synthase 2 | 2 |
| 10197959 | 10.1021/jm9805081 | Prostaglandin G/H synthase 1 | 2 |
| 8295221 | 10.1021/jm00028a017 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 8295221 | 10.1021/jm00028a017 | Cyclooxygenase | 1 |
Data from ChEMBL 36 via Core Engine